(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-methylpiperazin-1-yl)methyl]-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 183851
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C20H32N2O2/c1-14-5-4-6-20(2)12-18-15(11-17(14)20)16(19(23)24-18)13-22-9-7-21(3)8-10-22/h15-18H,1,4-13H2,2-3H3/t15-,16?,17+,18-,20-/m1/s1
• InChIKey: LLAWFIRDWMEMEQ-UNEYCJDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-methylpiperazin-1-yl)methyl]-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-methylpiperazin-1-yl)methyl]-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164239761
• PubChem CID: 16395812

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4688312
• LogD (pH = 7.4): 1.2622528
• Log P: 2.4914155
• Molar Refractivity: 95.9456 cm^3
• Polarizability: 38.228363 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds